2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane

C53H84Cl4N4O6 — CID 158821121

IUPAC2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane
SMILESC.CCC1(CC)CC[C@@H](N2CCCC2)[C@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.CCC1(CCOCCOCCOCCO)CC[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](N2CCCC2)C1
InChIInChI=1S/C29H46Cl2N2O5.C23H34Cl2N2O.CH4/c1-3-29(10-14-36-16-18-38-19-17-37-15-13-34)9-8-26(27(22-29)33-11-4-5-12-33)32(2)28(35)21-23-6-7-24(30)25(31)20-23;1-4-23(5-2)11-10-20(27-12-6-7-13-27)21(16-23)26(3)22(28)15-17-8-9-18(24)19(25)14-17;/h6-7,20,26-27,34H,3-5,8-19,21-22H2,1-2H3;8-9,14,20-21H,4-7,10-13,15-16H2,1-3H3;1H4/t26-,27-,29?;20-,21-;/m11./s1
InChIKeyIVWQAQKRARJEJG-VHAOKVATSA-N
MW1015.09 g/mol
LogP11.29
Rot. Bonds22

About 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane

2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane (PubChem CID 158821121) has the molecular formula C53H84Cl4N4O6 and a molecular weight of 1015.09 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane
PubChem CID158821121
Molecular FormulaC53H84Cl4N4O6
Molecular Weight1015.09 g/mol
Exact Mass1012.51
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane
SMILESC.CCC1(CC)CC[C@@H](N2CCCC2)[C@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.CCC1(CCOCCOCCOCCO)CC[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](N2CCCC2)C1
InChIInChI=1S/C29H46Cl2N2O5.C23H34Cl2N2O.CH4/c1-3-29(10-14-36-16-18-38-19-17-37-15-13-34)9-8-26(27(22-29)33-11-4-5-12-33)32(2)28(35)21-23-6-7-24(30)25(31)20-23;1-4-23(5-2)11-10-20(27-12-6-7-13-27)21(16-23)26(3)22(28)15-17-8-9-18(24)19(25)14-17;/h6-7,20,26-27,34H,3-5,8-19,21-22H2,1-2H3;8-9,14,20-21H,4-7,10-13,15-16H2,1-3H3;1H4/t26-,27-,29?;20-,21-;/m11./s1
InChIKeyIVWQAQKRARJEJG-VHAOKVATSA-N
XLogP11.29
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.09
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane (CID 158821121) is 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane is C.CCC1(CC)CC[C@@H](N2CCCC2)[C@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.CCC1(CCOCCOCCOCCO)CC[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](N2CCCC2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane?
The InChIKey is IVWQAQKRARJEJG-VHAOKVATSA-N. The full InChI is InChI=1S/C29H46Cl2N2O5.C23H34Cl2N2O.CH4/c1-3-29(10-14-36-16-18-38-19-17-37-15-13-34)9-8-26(27(22-29)33-11-4-5-12-33)32(2)28(35)21-23-6-7-24(30)25(31)20-23;1-4-23(5-2)11-10-20(27-12-6-7-13-27)21(16-23)26(3)22(28)15-17-8-9-18(24)19(25)14-17;/h6-7,20,26-27,34H,3-5,8-19,21-22H2,1-2H3;8-9,14,20-21H,4-7,10-13,15-16H2,1-3H3;1H4/t26-,27-,29?;20-,21-;/m11./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane?
2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane has a molecular weight of 1015.09 g/mol, XLogP of 11.29, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane is sourced from PubChem (CID 158821121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).